3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 853542
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1cc[nH]n1
• InChI: InChI=1S/C17H20N4O3S/c1-13-6-9-21(10-7-13)17(22)14-3-2-4-16(11-14)25(23,24)19-12-15-5-8-18-20-15/h2-6,8,11,19H,7,9-10,12H2,1H3,(H,18,20)
• InChIKey: GQBPVDNOKPZVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.861577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0987135
• LogD (pH = 7.4): 1.0974598
• Log P: 1.0987873
• 摩尔折射率: 97.1488 cm^3
• 极化性: 36.78899 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4